4-hydroxy-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 512008
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)O)oc(cc1)Cn1cncc1
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C15H17N3O5/c19-13(18-6-3-15(22,4-7-18)14(20)21)12-2-1-11(23-12)9-17-8-5-16-10-17/h1-2,5,8,10,22H,3-4,6-7,9H2,(H,20,21)
• InChIKey: HVCKQLIPMRHRMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5785856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7333584
• LogD (pH = 7.4): -2.4582136
• Log P: -1.7094944
• Molar Refractivity: 79.511 cm^3
• Polarizability: 29.8356 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.56
• LOG S: -1.51
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 4